methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate

C18H19N7O6 — CID 170108124

About methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate

methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 170108124) has the molecular formula C18H19N7O6 and a molecular weight of 429.39 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
• PubChem CID: 170108124
• Molecular Formula: C18H19N7O6
• Molecular Weight: 429.39 g/mol
• Exact Mass: 429.14
• IUPAC Name: methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
• InChI: InChI=1S/C18H19N7O6/c1-22-7-10(5-13(22)18(28)31-4)19-17(27)15-20-14(9-24(15)3)21-16(26)12-6-11(25(29)30)8-23(12)2/h5-9H,1-4H3,(H,19,27)(H,21,26)
• InChIKey: VSWXCCLDONGHMB-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 155.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.39
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

The IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 170108124) is methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate.

What is the SMILES notation for methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

The canonical SMILES for methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.

What is the InChIKey of methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

The InChIKey is VSWXCCLDONGHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O6/c1-22-7-10(5-13(22)18(28)31-4)19-17(27)15-20-14(9-24(15)3)21-16(26)12-6-11(25(29)30)8-23(12)2/h5-9H,1-4H3,(H,19,27)(H,21,26).

What are the key properties of methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 170108124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).